Home Page Flashcards 5-ethylcyclopentene-1-carbaldehyde C8H12O structure - Flashcards

5-ethylcyclopentene-1-carbaldehyde C8H12O structure – Flashcards

Flashcard maker : Kenneth Wheeler

Contents

Retention Index (Kovats):
Retention Index (Normal Alkane):
Retention Index (Linear):

Molecular Formula	C₈H₁₂O
Average mass	124.180 Da
Density	1.0±0.1 g/cm³
Boiling Point	187.5±19.0 °C at 760 mmHg
Flash Point	64.5±16.5 °C
Molar Refractivity	38.6±0.3 cm³
Polarizability	15.3±0.5 10^-24cm³
Surface Tension	39.7±3.0 dyne/cm
Molar Volume	124.2±3.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon

Gas Chromatography

Retention Index (Kovats):

1020 (estimated with error: 45) NIST Spectra mainlib_99168

Retention Index (Normal Alkane):

1013 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 250 C; Start time: 5 min; CAS no: 36431604; Active phase: SPB-1; Carrier gas: Helium; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Frerot, E.; Velluz, A.; Bagnoud, A.; Delort, E., Analysis of the volatile constituents of cooked petai beans (Parkia speciosa) using high-resolution GC/TOF-MS, Flav. Fragr. J., 23, 2008, 434-440.) NIST Spectra nist ri

1026 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column type: Capillary; Description: 50C =>3C/min =>200C(10min) =>10C/min => 290C(10min); CAS no: 36431604; Active phase: HP-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Splivallo, R.; Bossi, S.; Maffei, M.; Bonfante, P., Discrimination of truffle fruiting body versus mycelial aromas by stir bar sorptive extraction, Phytochemistry, 68, 2007, 2584-2598.) NIST Spectra nist ri

1035 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 270 C; End time: 5 min; Start time: 4 min; CAS no: 36431604; Active phase: MDN-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: van Loon, W.A.M.; Linssen, J.P.H.; Legger, A.; Posthumus, M.A.; Voragen, A.G.J., Identification and olfactometry of French fries flavour extracted at mouth conditions, Food Chem., 90, 2005, 417-425.) NIST Spectra nist ri

Retention Index (Linear):

1010 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 80 C; End T: 270 C; CAS no: 36431604; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.4 um; Data type: Linear RI; Authors: Ziegenbein, F.C.; Hanssen, H.-P.; Konig, W.A., Chemical constituents of the essential oils of three wood-rotting fungi, Flavour Fragr. J., 21, 2006, 813-816.) NIST Spectra nist ri

1038 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 0 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 280 C; End time: 5 min; Start time: 2 min; CAS no: 36431604; Active phase: CP-Sil 8CB-MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Elmore, J.S.; Cooper, S.L.; Enser, M.; Mottram, D.S.; Sinclair, L.A.; Wilkinson, R.G.; Wood, J.D., Dietary manipulation of fatty acid composition in lamb meat and its effect on the volatile aroma compounds of grilled lamb, Meat Sci., 69, 2005, 233-242.) NIST Spectra nist ri

1053 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 250 C; End time: 20 min; Start time: 5 min; CAS no: 36431604; Active phase: BPX-5; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Bredie, W.L.P.; Mottram, D.S.; Guy, R.C.E., Effect of temperature and pH on the generation of flavor volatiles in extrusion cooking of wheat flour, J. Agric. Food Chem., 50, 2002, 1118-1125.) NIST Spectra nist ri

1040 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 280 C; Start time: 2 min; CAS no: 36431604; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Elmore, J.S.; Campo, M.M.; Enser, M.; Mottram, D.S., Effect of lipid composition on meat-like model systems containing cysteine, ribose, and polyunsaturated fatty acids, J. Agric. Food Chem., 50, 2002, 1126-1132., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 280 C; Start time: 2 min; CAS no: 36431604; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Elmore, J.S.; Mottram, D.S.; Hierro, E., Two-fibre solid-phase microextraction combined with gas chromatography-mass spectrometry for the analysis of volatile aroma compounds in cooked pork, J. Chromatogr. A, 905, 2000, 233-240.) NIST Spectra nist ri

1039 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 0C(5min) => 40C/min =>40C (2min) => 4C/min =>280C; CAS no: 36431604; Active phase: CP-Sil 8CB-MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Elmore, J.S.; Mottram, D.S.; Enser, M.; Wood, J.D., The effects of diet and breed on the volatile compounds of cooked lamb, Meat Sci., 55, 2000, 149-159.) NIST Spectra nist ri

1047 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: OC (5min) => 60C/min => 60C(5min) =>4C/min => 250C; CAS no: 36431604; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Bredie, W.L.P.; Mottram, D.S.; Guy, R.C.E., Aroma volatiles generated during extrusion cooking of maize flour, J. Agric. Food Chem., 46, 1998, 1479-1487.) NIST Spectra nist ri

1428 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 280 C; Start time: 2 min; CAS no: 36431604; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Elmore, J.S.; Nisyrios, I.; Mottram, D.S., Analysis of the headspace aroma compounds of walnuts (Juglans regia L.), Flavour Fragr. J., 20, 2005, 501-506.) NIST Spectra nist ri

1416 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 220 C; CAS no: 36431604; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Brunton, N.P.; Cronin, D.A.; Monahan, F.J., Volatile components associated with freshly cooked and oxidized off-flavours in turkey breast meat, Flavour Fragr. J., 17, 2002, 327-334.) NIST Spectra nist ri

1404 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 220 C; End time: 30 min; Start time: 5 min; CAS no: 36431604; Active phase: CP-Wax 52CB; Data type: Linear RI; Authors: Chevance, F.F.V.; Farmer, L.J., Identification of major volatile odor compounds in frankfurters, J. Agric. Food Chem., 47, 1999, 5151-5160.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density:	1.0±0.1 g/cm³
Boiling Point:	187.5±19.0 °C at 760 mmHg
Vapour Pressure:	0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization:	42.4±3.0 kJ/mol
Flash Point:	64.5±16.5 °C
Index of Refraction:	1.534
Molar Refractivity:	38.6±0.3 cm³
#H bond acceptors:	1
#H bond donors:	0
#Freely Rotating Bonds:	2
#Rule of 5 Violations:	0

ACD/LogP:	2.10
ACD/LogD (pH 5.5):	2.17
ACD/BCF (pH 5.5):	26.05
ACD/KOC (pH 5.5):	358.96
ACD/LogD (pH 7.4):	2.17
ACD/BCF (pH 7.4):	26.05
ACD/KOC (pH 7.4):	358.96
Polar Surface Area:	17 Å²
Polarizability:	15.3±0.5 10^-24cm³
Surface Tension:	39.7±3.0 dyne/cm
Molar Volume:	124.2±3.0 cm³

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 184.25 (Adapted Stein & Brown method)
 Melting Pt (deg C): -16.57 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.785 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 804.8
 log Kow used: 2.44 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4697.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aldehydes

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.06E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.594E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.44 (KowWin est)
 Log Kaw used: -2.431 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.871
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9731
 Biowin2 (Non-Linear Model) : 0.9998
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9471 (weeks )
 Biowin4 (Primary Survey Model) : 3.8652 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8620
 Biowin6 (MITI Non-Linear Model): 0.9245
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6310
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 95.2 Pa (0.714 mm Hg)
 Log Koa (Koawin est ): 4.871
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.15E-008 
 Octanol/air (Koa) model: 1.82E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.14E-006 
 Mackay model : 2.52E-006 
 Octanol/air (Koa) model: 1.46E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 51.2581 E-12 cm3/molecule-sec
 Half-Life = 0.209 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.504 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.183000 E-17 cm3/molecule-sec
 Half-Life = 0.969 Days (at 7E11 mol/cm3)
 Half-Life = 23.249 Hrs
 Fraction sorbed to airborne particulates (phi): 1.83E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 56.59
 Log Koc: 1.753 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.176 (BCF = 14.99)
 log Kow used: 2.44 (estimated)

 Volatilization from Water:
 Henry LC: 9.06E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 8.338 hours
 Half-Life from Model Lake : 184.4 hours (7.684 days)

 Removal In Wastewater Treatment:
 Total removal: 7.27 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.75 percent
 Total to Air: 4.43 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.641 4.12 1000 
 Water 25.9 360 1000 
 Soil 73.3 720 1000 
 Sediment 0.164 3.24e+003 0 
 Persistence Time: 384 hr

Click to predict properties on the Chemicalize site

5-ethylcyclopentene-1-carbaldehyde C8H12O structure – Flashcards

Retention Index (Kovats):

Retention Index (Normal Alkane):

Retention Index (Linear):

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